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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 280 0.44 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 310 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 280 0.44 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 310 0.43 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 280 0.44 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 310 0.43 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.13 1.06 -20.5 2 7 0 112 303.299 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide 3-(5,7-dioxopyrrolo[3,4-b]pyridi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 250 0.44 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 305 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 250 0.44 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 305 0.43 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 250 0.44 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 305 0.43 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.15 0.32 -18.64 2 7 0 112 303.299 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluoro-benzenesulfonamide 4-(5,7-dioxopyrrolo[3,4-b]pyridi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 540 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 46 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 540 0.40 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 46 0.47 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 540 0.40 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 46 0.47 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.27 0.54 -20.21 2 7 0 112 321.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide 3-chloro-4-(5,7-dioxopyrrolo[3,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 620 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 44 0.47 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 79 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 620 0.40 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 44 0.47 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 79 0.45 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 620 0.40 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 44 0.47 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 79 0.45 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.78 1.23 -19.3 2 7 0 112 337.744 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide 3-bromo-4-(5,7-dioxopyrrolo[3,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 605 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 31 0.48 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 75 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 605 0.40 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 31 0.48 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 75 0.45 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 605 0.40 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 31 0.48 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 75 0.45 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 1.41 -19.22 2 7 0 112 382.195 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodo-benzenesulfonamide 4-(5,7-dioxopyrrolo[3,4-b]pyridi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 610 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 33 0.48 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 610 0.40 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 33 0.48 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 70 0.46 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 610 0.40 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 33 0.48 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 70 0.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.19 1.96 -18.79 2 7 0 112 429.195 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dichloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide 4,5-dichloro-6-(5,7-dioxopyrrolo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 500 0.33 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 12 0.41 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 69 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 500 0.33 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.41 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 69 0.37 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 500 0.33 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.41 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 69 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.22 -2.8 -21.57 4 10 0 172 451.269 3 ↓
Hi High (pH 8-9.5) 0.22 -2.34 -55.55 3 10 -1 170 450.261 3 ↓
Hi High (pH 8-9.5) 0.22 -2.31 -51.93 3 10 -1 170 450.261 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide 4-chloro-6-(5,7-dioxopyrrolo[3,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 600 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 60 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 600 0.34 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9 0.43 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 60 0.39 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 600 0.34 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9 0.43 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 60 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.38 -3.45 -21.82 4 10 0 172 416.824 3 ↓
Hi High (pH 8-9.5) -0.38 -3.12 -57.44 3 10 -1 170 415.816 3 ↓
Hi High (pH 8-9.5) -0.38 -3.1 -53.79 3 10 -1 170 415.816 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-5-iodo-benzoic 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.07 7.6 -60.56 0 6 -1 92 393.116 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic 3-bromo-2-(5,7-dioxopyrrolo[3,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 7.52 -63.03 0 6 -1 92 346.116 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic 5-amino-2-(5,7-dioxopyrrolo[3,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.06 4.38 -66.53 2 7 -1 118 282.235 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic 4-amino-2-(5,7-dioxopyrrolo[3,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.27 4.38 -67.86 2 7 -1 118 282.235 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic 3-amino-4-(5,7-dioxopyrrolo[3,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 4.39 -56.77 2 7 -1 118 282.235 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluoro-benzoic 4-(5,7-dioxopyrrolo[3,4-b]pyridi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.49 6.15 -53.35 0 6 -1 92 285.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(hydroxymethyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[2-(hydroxymethyl)phenyl]pyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 3.26 -14.45 1 5 0 72 254.245 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-[(1S)-1-hydroxyethyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[2-[(1S)-1-hydroxyethyl]phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.87 -14.6 1 5 0 72 268.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-[(1R)-1-hydroxyethyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[2-[(1R)-1-hydroxyethyl]phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.87 -14.28 1 5 0 72 268.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5-bromo-2-methoxy-phenyl)pyrrolo[3,4-b]pyridine-5,7-dione 6-(5-bromo-2-methoxy-phenyl)pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 5.51 -15.01 0 5 0 61 333.141 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3-ethynylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione 6-(3-ethynylphenyl)pyrrolo[3,4-b…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 6.53 -13.45 0 4 0 52 248.241 1 ↓

Parameters Provided:

ring.id = 228567
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 228567 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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